Name: THIOISONICOTINAMIDE
SKU: 2196-13-6

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Basic Information

Molecular Structure:
CAS No.:	2196-13-6
Name:	THIOISONICOTINAMIDE
Article Data:	24

Formula:	C₆H₆N₂S
Molecular Weight:	138.193
Synonyms:	Isonicotinamide,thio- (6CI,7CI,8CI);4-(Aminothiocarbonyl)pyridine;4-Pyridylthiocarboxamide;Isonicotinic acid thioamide;Isothionicotinamide;NSC1607;Thio-4-pyridinecarboxamide;Thioisonicotinamide;
EINECS:	218-592-6
Density:	1.3±0.1 g/cm³
Melting Point:	201 °C
Boiling Point:	278.9±32.0 °C at 760 mmHg
Flash Point:	122.5±25.1 °C
Appearance:	Green adhering powder
Hazard Symbols:	Xn,Xi
Risk Codes:	20/21/22-42/43-36/37/38
Safety:	26-36/37/39
PSA:	71.00000
LogP:	1.41610

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The 4-Pyridinecarbothioamide, with the CAS registry number 2196-13-6, is also known as Thioisonicotinamide. Its EINECS registry number is 218-592-6. This chemical's molecular formula is C₆H₆N₂S and molecular weight is 138.19. What's more, its IUPAC name is called Pyridine-4-carbothioamide. It should be stored in a cool, dry and well-ventilated place.

Physical properties about 4-Pyridinecarbothioamide are: (1)ACD/LogP: 0.23±0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.23; (4)ACD/LogD (pH 7.4): 0.23; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 31.62; (8)ACD/KOC (pH 7.4): 31.73; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 71 Å²; (13)Index of Refraction: 1.664; (14)Molar Refractivity: 40.5±0.3 cm³; (15)Molar Volume: 109.2±3.0 cm³; (16)Polarizability: 16.1±0.5×10^-24cm³ ; (17)Surface Tension: 71.2±3.0 dyne/cm; (18)Density: 1.3±0.1 g/cm³; (19)Flash Point: 122.5±25.1 °C; (20)Enthalpy of Vaporization: 51.8±3.0 kJ/mol; (21)Boiling Point: 278.9±32.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±0.6 mmHg at 25 °C.

Preparation of 4-Pyridinecarbothioamide: this chemical can be prepared by isonicotinonitrile. This reaction needs reagents BF₃*OEt₂, thiolacetic acid and solvent 1,2-dichloro-ethane at ambient temperature. The yield is 94 %.

4-Pyridinecarbothioamide can be prepared by isonicotinonitrile.

Uses of 4-Pyridinecarbothioamide: it is used to produce other chemicals. For example, it can react with furan to get furan-3-yl-pyridin-4-yl-methanone. The reaction occurs with solvent benzene and other condition of irradiation for 10 hours. The yield is 31 %.

4-Pyridinecarbothioamide can react with furan to get furan-3-yl-pyridin-4-yl-methanone.

When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health and may cause inflammation to the skin or other mucous membranes. It is harmful by inhalation, in contact with skin and if swallowed. This chemical is irritating to eyes, respiratory system and skin. In addition, it may cause sensitisation by inhalation and skin contact. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: c1cnccc1C(=S)N
(2) InChI: InChI=1S/C6H6N2S/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
(3) InChIKey: KPIIGXWUNXGGCP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	250mg/kg (250mg/kg)		National Technical Information Service. Vol. AD691-490,
mouse	LD50	oral	1250mg/kg (1250mg/kg)		Journal of Organic Chemistry. Vol. 19, Pg. 753, 1954.